
 CHEMBL264273

173177  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL264273

>  <PubChem CID>
44271963

>  <Formula>
C61H83N11O17S

>  <Molecular Weight>
1274.455000

>  <IUPAC Name>
(3S)-4-[[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-[[(2S)-2-[[(2S)-2-[[(2R,5S,8S,15R)-5-butyl-15-[(2-methylpropan-2-yl)oxycarbonylamino]-3,6,14,18-tetraoxo-2-[(4-sulfooxyphenyl)methyl]-1,4,7,13-tetrazacyclooctadecane-8-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-4-oxobutanoic acid

>  <XlogP>
4.1

>  <Hydrogen Bond Donors>
13

>  <Hydrogen Bond Acceptors>
17

>  <Canonical SMILES>
CCCCC1C(=O)NC(CCCCNC(=O)C(CCC(=O)NC(C(=O)N1)CC2=CC=C(C=C2)OS(=O)(=O)O)NC(=O)OC(C)(C)C)C(=O)NC(CC3=CNC4=CC=CC=C43)C(=O)NC(CCCC)C(=O)NC(CC(=O)O)C(=O)NC(CC5=CC=CC=C5)C(=O)N

>  <Isomeric SMILES>
CCCC[C@H]1C(=O)N[C@@H](CCCCNC(=O)[C@@H](CCC(=O)N[C@@H](C(=O)N1)CC2=CC=C(C=C2)OS(=O)(=O)O)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC3=CNC4=CC=CC=C43)C(=O)N[C@@H](CCCC)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](CC5=CC=CC=C5)C(=O)N

>  <InChI Std. ID>
InChI=1S/C61H83N11O17S/c1-6-8-20-42-54(78)66-44(23-15-16-30-63-53(77)45(72-60(84)88-61(3,4)5)28-29-50(73)65-47(57(81)67-42)32-37-24-26-39(27-25-37)89-90(85,86)87)56(80)70-48(33-38-35-64-41-22-14-13-19-40(38)41)58(82)68-43(21-9-7-2)55(79)71-49(34-51(74)75)59(83)69-46(52(62)76)31-36-17-11-10-12-18-36/h10-14,17-19,22,24-27,35,42-49,64H,6-9,15-16,20-21,23,28-34H2,1-5H3,(H2,62,76)(H,63,77)(H,65,73)(H,66,78)(H,67,81)(H,68,82)(H,69,83)(H,70,80)(H,71,79)(H,72,84)(H,74,75)(H,85,86,87)/t42-,43-,44-,45+,46+,47+,48-,49-/m0/s1

>  <InChI Key>
AXVBVGQXNNHYJJ-XDPRFSKJSA-N

